methyl 4-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-4-oxobutanoate

• ChemBase编号: 471124
• 分子式: C18H23NO4S
• 平均质量: 349.44452
• 单一同位素质量: 349.13477922
• SMILES: N1(C(=O)CCC(=O)OC)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: COC(=O)CCC(=O)N1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C18H23NO4S/c1-23-17(21)10-9-16(20)19-11-5-6-13(12-19)18(22)14-7-3-4-8-15(14)24-2/h3-4,7-8,13H,5-6,9-12H2,1-2H3
• InChIKey: SJOFYRRVEUXZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-4-oxobutanoate
• IUPAC传统名: methyl 4-{3-[2-(methylsulfanyl)benzoyl]piperidin-1-yl}-4-oxobutanoate
• 别名: methyl 4-{3-[2-(methylthio)benzoyl]-1-piperidinyl}-4-oxobutanoate

理论计算性质

JChem

• Acid pKa: 16.090025
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9992949
• LogD (pH = 7.4): 1.9992949
• Log P: 1.9992949
• 摩尔折射率: 94.7256 cm^3
• 极化性: 36.786976 Å^3
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.18
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 5